4-bromo-2,5-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride

C12H20BrClN2O4S — CID 120707315

IUPAC4-bromo-2,5-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
SMILESCNCCCNS(=O)(=O)c1cc(OC)c(Br)cc1OC.Cl
InChIInChI=1S/C12H19BrN2O4S.ClH/c1-14-5-4-6-15-20(16,17)12-8-10(18-2)9(13)7-11(12)19-3;/h7-8,14-15H,4-6H2,1-3H3;1H
InChIKeyIEDGZOVWRJETJV-UHFFFAOYSA-N
MW403.73 g/mol
LogP1.78
Rot. Bonds8

About 4-bromo-2,5-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride

4-bromo-2,5-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride (PubChem CID 120707315) has the molecular formula C12H20BrClN2O4S and a molecular weight of 403.73 g/mol. Its IUPAC name is 4-bromo-2,5-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-2,5-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
PubChem CID120707315
Molecular FormulaC12H20BrClN2O4S
Molecular Weight403.73 g/mol
Exact Mass402.00
IUPAC Name4-bromo-2,5-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
SMILESCNCCCNS(=O)(=O)c1cc(OC)c(Br)cc1OC.Cl
InChIInChI=1S/C12H19BrN2O4S.ClH/c1-14-5-4-6-15-20(16,17)12-8-10(18-2)9(13)7-11(12)19-3;/h7-8,14-15H,4-6H2,1-3H3;1H
InChIKeyIEDGZOVWRJETJV-UHFFFAOYSA-N
XLogP1.78
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.73
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminobutyl)-4-bromo-2,5-dimethoxybenzenesulfonamide;hydrochloride
CID 120708603
4,5-dimethoxy-2-methyl-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43605995
2-fluoro-4,5-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43605994
N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride
CID 120583356
4-methoxy-2,5-dimethyl-N-[3-(methylamino)propyl]benzenesulfonamide
CID 119964849
N-(3-aminopropyl)-4-bromo-5-fluoro-2-methoxybenzenesulfonamide
CID 120706820
4-bromo-5-fluoro-N-(3-fluoropropyl)-2-methoxybenzenesulfonamide
CID 75451292
N-(3-aminobutyl)-5-bromo-2,4-dimethoxybenzenesulfonamide
CID 119972818
5-amino-4-bromo-2-methoxy-N-(3-propoxypropyl)benzenesulfonamide
CID 82941189
N-(3-aminopropyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide;hydrochloride
CID 119962253
2,6-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide
CID 120707297
4-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzenesulfonamide
CID 50876949

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-bromo-2,5-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride (CID 120707315) is 4-bromo-2,5-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-bromo-2,5-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-bromo-2,5-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride is CNCCCNS(=O)(=O)c1cc(OC)c(Br)cc1OC.Cl.
What is the InChIKey of 4-bromo-2,5-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride?
The InChIKey is IEDGZOVWRJETJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O4S.ClH/c1-14-5-4-6-15-20(16,17)12-8-10(18-2)9(13)7-11(12)19-3;/h7-8,14-15H,4-6H2,1-3H3;1H.
What are the key properties of 4-bromo-2,5-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride?
4-bromo-2,5-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride has a molecular weight of 403.73 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120707315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).